********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Peter R. Nagy, Zoltan Rolik, David Mester, Gyula Samu, Jozsef Csontos, Jozsef Csoka, Bernat P. Szabo, Laszlo Gyevi-Nagy, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki, Klara Petrov, Mate Farkas, Pal D. Mezei, and Bence Hegely Department of Physical Chemistry and Materials Science Budapest University of Technology and Economics Budapest P.O.Box 91, H-1521 Hungary www.mrcc.hu Release date: February 9, 2019 ************************ 2019-09-11 22:14:14 ************************* Executing minp... Reading input from MINP... Input file: occ=8,3,3,1/8,3,3,0 calc=CCSD(T) mult=2 symm=4 basis=cc-pvqz mem=90000MB scftype=rohf rohftype=semicanonical scfmaxit=200 ccmaxit=300 geom=xyz 2 UCCSD(T)/CC-PVTZ ENERGY=-980.87491045 V 0.0000000000 0.0000000000 -0.0103419222 C 0.0000000000 0.0000000000 1.6153419222 Checking keyword combinations... Keywords: active=none agrid=ld0006-ld0590 basis=cc-pvqz basis_sm=none basopt=off bfbasis=none bpcompo=0.985 bpcompv=0.98 bpdfo=0.985 bpocc=0.985 bppdo=0.985 bppdv=0.98 bpedo=0.985 bpedv=0.98 calc=ccsd(t) ccmaxit=300 ccsdalg=disk ccprog=ccsd cctol=6 charge=0 cialg=auto ciguess=off cmpgrp=auto core=frozen corembed=off dboc=off dendec=cholesky dens=0 dfalg=lineq dfbasis_cor=none dfbasis_scf=none dfintran=ovirt dft=off diag=david docc= domrad=10.d0 drpaalg=fit dual=off ecp=auto edisp=off embed=off epert=none eps=0.975 excrad=0.d0 excrad_fin=0.000000000D+00 freq=off gauss=spher geom=xyz gopt=off ghost=none gtol=7 grdens=off grtol=10 hamilton=dc iface=none intalg=auto itol=10 laptol=1.d-2 lccoporder=trffirst lcorthr=normal lccrest=off lmp2dens=on lnoepso=0.d0 lnoepsv=1e-6 localcc=off localcorrsymm=off locintrf=disk mact= maxact=off maxdim=100 maxex=0 mcscfiguess=hf mem=90000mb molden=on mulmet=0 mult=2 nacto=0 nactv=0 naf_cor=off naf_scf=off nafalg=albe naftyp= nchol=auto ndeps=1e-3 nstate=1 nsing=0 ntrip=0 occ=8,3,3,1/8,3,3,0 optalg= optmaxit=50 optetol=1e-6 optgtol=1e-4 optstol=1e-3 orblocc=off orbloco=off orblocv=off orblocguess=cholesky osveps=1e-3 ovirt=off ovltol=1e-7 ovosnorb=80.0 ptfreq=0.0 popul=off pressure=100000 qscf=off qmmm=off redcost_exc=off redcost_tddft=off refdet=none rest=0 rgrid=log3 rohftype=semicanonical scfalg=auto scfdamp=off scfdiis=on scfdiis_end=200 scfdiis_start=1 scfdiis_step=1 scfdtol=7 scfext=10 scfiguess=sad scflshift=off scfmaxit=200 scftype=rohf scftol=6 scspe=1.d0 scsps=1.2d0 scspt=0.33333333333333 scspv=1.d0 spairtol=1e-4 symm=4 talg=occ temp=298.15 test=off tprint=off uncontract=off unit=angs usedisk=2 verbosity=2 wpairtol=0.100000000E-05 ************************ 2019-09-11 22:14:15 ************************* Executing integ... Allocation of 87.9 Gbytes of memory... Number of atoms: 2 Charge: 0 Number of electrons: 29 Number of core electrons: 20 Spin multiplicity: 2 Cartesian coordinates [bohr] Atomic mass [AMU] Z 1 V 0.00000000 0.00000000 -0.01954340 50.943962 23 2 C 0.00000000 0.00000000 3.05255383 12.000000 6 This molecule is linear. Rotational constants [cm-1]: 0.656756576671 Point group: Cxv Computational point group: C2v Cartesian coordinates in standard orientation [bohr] 1 V 0.00000000 0.00000000 -0.58568234 2 C 0.00000000 0.00000000 2.48641489 Nuclear repulsion energy [au]: 44.920453213590 Basis set information: Maximum angular momentum: h Maximum number of contracted Gaussians: 8 Maximum number of primitive Gaussians: 22 Spherical harmonic GTOs are used. 1 V cc-pvqz [ 22s 18p 11d 3f 2g 1h | 8s 7p 5d 3f 2g 1h ] 2 C cc-pvqz [ 12s 6p 3d 2f 1g | 5s 4p 3d 2f 1g ] Total number of basis functions: 159 Generating initial guess for the SCF calculation... CPU time [min]: 0.007 Wall time [min]: 0.087 Character table for point group C2v: E C2 Qh Qv A1 1 1 1 1 B1 1 -1 1 -1 B2 1 -1 -1 1 A2 1 1 -1 -1 Number of basis functions per irrep: A1 62 B1 38 B2 38 A2 21 Calculation of overlap integrals... CPU time [min]: 0.008 Wall time [min]: 0.087 Calculation of the square root of the overlap matrix... Minimum eigenvalue of the overlap matrix: 0.224425E-04 CPU time [min]: 0.012 Wall time [min]: 0.088 Calculation of kinetic energy integrals... CPU time [min]: 0.012 Wall time [min]: 0.088 Calculation of nuclear attraction integrals... CPU time [min]: 0.012 Wall time [min]: 0.088 Calculation of prescreening integrals... CPU time [min]: 0.444 Wall time [min]: 0.129 Calculation of two-electron integrals... 1% done. 12% done. 34% done. 54% done. 79% done. 100% done. CPU time [min]: 8.682 Wall time [min]: 0.825 ************************ 2019-09-11 22:15:04 ************************* Executing scf... @scfsetup: the forced occuapation is ALPHA OCC: 8 3 3 1 BETA OCC: 8 3 3 0 Allocation of 87.9 Gbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 0.004 Wall time [min]: 0.002 ALPHA OCC: 8 3 3 1 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 1 IS -979.4938756831651290 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.049 Wall time [min]: 0.008 ALPHA OCC: 8 3 3 1 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 2 IS -977.1938811889054932 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 0.096 Wall time [min]: 0.014 ALPHA OCC: 8 3 3 1 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 3 IS -966.3673165793495627 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 0.142 Wall time [min]: 0.021 ALPHA OCC: 8 3 3 1 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 4 IS -976.8285050014460467 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 0.188 Wall time [min]: 0.027 ALPHA OCC: 8 3 3 1 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 5 IS -979.2892691692244398 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 0.233 Wall time [min]: 0.032 ALPHA OCC: 8 3 3 1 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 6 IS -980.0977366523362662 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 0.278 Wall time [min]: 0.038 ALPHA OCC: 8 3 3 1 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 7 IS -980.3213083553506522 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 0.323 Wall time [min]: 0.044 ALPHA OCC: 8 3 3 1 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 8 IS -980.3309090101390666 [AU] ====================================================================== ITERATION STEP 9 CPU time [min]: 0.367 Wall time [min]: 0.049 ALPHA OCC: 8 3 3 1 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 9 IS -980.3329487518864198 [AU] ====================================================================== ITERATION STEP 10 CPU time [min]: 0.412 Wall time [min]: 0.054 ALPHA OCC: 8 3 3 1 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 10 IS -980.3332819345241660 [AU] ====================================================================== ITERATION STEP 11 CPU time [min]: 0.457 Wall time [min]: 0.060 ALPHA OCC: 8 3 3 1 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 11 IS -980.3341862226042167 [AU] ====================================================================== ITERATION STEP 12 CPU time [min]: 0.502 Wall time [min]: 0.065 ALPHA OCC: 8 3 3 1 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 12 IS -980.3345036155138814 [AU] ====================================================================== ITERATION STEP 13 CPU time [min]: 0.547 Wall time [min]: 0.071 ALPHA OCC: 8 3 3 1 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 13 IS -980.3345154207424912 [AU] ====================================================================== ITERATION STEP 14 CPU time [min]: 0.592 Wall time [min]: 0.076 ALPHA OCC: 8 3 3 1 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 14 IS -980.3345158605173992 [AU] ====================================================================== ITERATION STEP 15 CPU time [min]: 0.637 Wall time [min]: 0.082 ALPHA OCC: 8 3 3 1 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 15 IS -980.3345159777265962 [AU] ====================================================================== ITERATION STEP 16 CPU time [min]: 0.682 Wall time [min]: 0.088 ALPHA OCC: 8 3 3 1 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 16 IS -980.3345159828561464 [AU] ====================================================================== ITERATION STEP 17 CPU time [min]: 0.727 Wall time [min]: 0.093 ALPHA OCC: 8 3 3 1 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 17 IS -980.3345159832165336 [AU] ====================================================================== ITERATION STEP 18 CPU time [min]: 0.772 Wall time [min]: 0.099 ALPHA OCC: 8 3 3 1 BETA OCC: 8 3 3 0 ***HARTREE-FOCK ENERGY IN STEP 18 IS -980.3345159832225590 [AU] ====================================================================== SUCCESS... THE SCF ITERATION HAS CONVERGED! A1 B1 B2 A2 FINAL ALPHA OCC: 8 3 3 1 FINAL BETA OCC: 8 3 3 0 ***FINAL HARTREE-FOCK ENERGY: -980.3345159832225590 [AU] ***SEMICANONICAL ROHF ENERGY: -980.3345159832224454 [AU] RETURNING FROM SCF ALGORITHM ====================================================================== ************************ 2019-09-11 22:15:11 ************************* Executing ovirt... ovirt, the routine of orbital optimization and integral transformation Wed Sep 11 22:15:11 CDT 2019 Allocated memory: 90000 Mb UHF calculation! integral transformation: AOs --- MOs (alpha-alpha) # of basis functions, # of int. blocks 159 1 100 % second part 100 % integral transformation is completed! integral transformation: AOs ------ MOs (beta-beta) # of basis functions, # of int. blocks 159 1 100 % second part 100 % integral transformation is completed! integral transformation: AOs ----- MOs (alpha-beta) # of basis functions, # of int. blocks 159 1 integral transformation ======================================== Wed Sep 11 22:18:16 CDT 2019 ovirt terminated normally ************************ 2019-09-11 22:18:16 ************************* Executing uccsd... Allocation of 87.9 Gbytes of memory... CCSD(T) calculation. Reference energy [au]: -980.334515983223 MP2 correlation energy [au]: -0.307956835117 Total MP2 energy [au]: -980.642472818339 Starting CCSD iterations... Residual norm Correlation energy [au] ------------------------------------------------------------- Iteration 1 0.213528111340 -0.284344462167 Iteration 2 0.110823883549 -0.310055085065 Iteration 3 0.069328562150 -0.320986287705 Iteration 4 0.035755261443 -0.323988987062 Iteration 5 0.027578128591 -0.324928030393 Iteration 6 0.026654303376 -0.325356483871 Iteration 7 0.026795271241 -0.324605607974 Iteration 8 0.026102745010 -0.319190050924 Iteration 9 0.019811943232 -0.314534876596 Iteration 10 0.011772038871 -0.315948071168 Iteration 11 0.009953864185 -0.313792554012 Iteration 12 0.005937430806 -0.314058938108 Iteration 13 0.005523331292 -0.314051768039 Iteration 14 0.005204002581 -0.313901168041 Iteration 15 0.005065545236 -0.314101552750 Iteration 16 0.005238743593 -0.314451406077 Iteration 17 0.005592821380 -0.314050494587 Iteration 18 0.004944197631 -0.314083586046 Iteration 19 0.004792821533 -0.313449027672 Iteration 20 0.003782437680 -0.313858679969 Iteration 21 0.004111331426 -0.313628225528 Iteration 22 0.003642296986 -0.313691829769 Iteration 23 0.003535911268 -0.313634644897 Iteration 24 0.003258659806 -0.313724040586 Iteration 25 0.003180575471 -0.313608718202 Iteration 26 0.002551544910 -0.313093924384 Iteration 27 0.001719840537 -0.313891072925 Iteration 28 0.001889042943 -0.313193257087 Iteration 29 0.001025233340 -0.313431019837 Iteration 30 0.000505278541 -0.313379127257 Iteration 31 0.000346735401 -0.313442387452 Iteration 32 0.000250406023 -0.313414264759 Iteration 33 0.000243688095 -0.313412867295 Iteration 34 0.000234321828 -0.313413449949 Iteration 35 0.000135504685 -0.313418784299 Iteration 36 0.000085059775 -0.313416064671 Iteration 37 0.000062143868 -0.313426721127 Iteration 38 0.000046259750 -0.313424973561 Iteration 39 0.000048780348 -0.313425777686 Iteration 40 0.000042890125 -0.313421807631 Iteration 41 0.000030968070 -0.313424711293 Iteration 42 0.000022188507 -0.313427165390 Iteration 43 0.000018209086 -0.313423641297 Iteration 44 0.000013507277 -0.313425062492 Iteration 45 0.000012283244 -0.313424963858 Iteration 46 0.000012804710 -0.313425011623 Iteration 47 0.000010584494 -0.313425030023 Iteration 48 0.000007647097 -0.313425210880 CCSD iteration has converged in 48 steps. Total CCSD energy [au]: -980.647941194102 CPU time [min]: 46.745 Wall time [min]: 21.201 Calculation of (T) correction... 1% done. 11% done. 23% done. 38% done. 52% done. 64% done. 76% done. 88% done. 100% done. Total CCSD(T) energy [au]: -980.729758794264 CPU time [min]: 47.337 Wall time [min]: 21.264 ************************ 2019-09-11 22:39:32 ************************* Normal termination of mrcc. **********************************************************************